Fluorine in PDB 4ncs: Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate)

All present enzymatic activity of Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate):
3.2.1.18;

The structure of Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate), PDB code: 4ncs was solved by S.Buchini, F.-X.Gallat, I.R.Greig, J.-H.Kim, S.Wakatsuki, L.M.G.Chavas, S.G.Withers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.20 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.144, 88.256, 92.684, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 22.5

The binding sites of Fluorine atom in the Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate) (pdb code 4ncs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate), PDB code: 4ncs:

Fluorine binding site 1 out of 1 in the Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Sialidase 2 in Complex with 2,3-Difluorosialic Acid (Covalent Intermediate) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.9 occ:1.00 F1 A:FSR401 0.0 38.9 1.0 C3 A:FSR401 1.4 39.2 1.0 C2 A:FSR401 2.3 35.8 1.0 C4 A:FSR401 2.4 42.3 1.0 NH1 A:ARG21 2.7 23.0 1.0 OH A:TYR334 2.8 27.1 1.0 CD1 A:ILE22 2.8 22.0 1.0 CZ A:TYR334 2.9 23.6 1.0 O4 A:FSR401 3.0 35.2 1.0 O1B A:FSR401 3.0 21.2 1.0 C1 A:FSR401 3.0 29.4 1.0 CZ A:ARG21 3.1 24.8 1.0 CE2 A:TYR334 3.2 22.7 1.0 NH2 A:ARG21 3.3 27.6 1.0 CE1 A:TYR334 3.5 23.5 1.0 O6 A:FSR401 3.6 39.5 1.0 C5 A:FSR401 3.7 42.4 1.0 NE A:ARG21 3.9 23.0 1.0 O A:HOH660 4.0 41.0 1.0 CD2 A:TYR334 4.0 22.8 1.0 C6 A:FSR401 4.1 40.5 1.0 CG1 A:ILE22 4.2 23.2 1.0 CD1 A:TYR334 4.2 20.8 1.0 O1A A:FSR401 4.3 22.5 1.0 NH1 A:ARG41 4.4 30.1 1.0 CG A:TYR334 4.5 21.9 1.0 O A:HOH686 4.7 38.2 1.0 N5 A:FSR401 4.8 45.5 1.0 OE2 A:GLU355 4.8 24.5 1.0 CD A:ARG21 4.9 22.8 1.0

S.Buchini, F.X.Gallat, I.R.Greig, J.H.Kim, S.Wakatsuki, L.M.Chavas, S.G.Withers. Tuning Mechanism-Based Inactivators of Neuraminidases: Mechanistic and Structural Insights. Angew.Chem.Int.Ed.Engl. V. 53 3382 2014.
ISSN: ISSN 1433-7851
PubMed: 24591206
DOI: 10.1002/ANIE.201309675